# Made by Christian
# Modified by Beicer C. Tapia
# Tpl file used for: Clorophyll a
# Protein: Cytochrome b6f complex
# PDB: 1VF5
# Modified 2HBC to be 0 instead of 0.09 to give 0 charge

# NOTE - Difference from CL1.tpl - only the neutral charge
# NOTE - RXN different from CL1.tpl (Revisited with stardard procedure)

CONFLIST CLA        CLABK CLA01 CLA-1 

NATOM    CLABK      20
NATOM    CLA01      79
NATOM    CLA-1      79

IATOM    CLABK  C1  0
IATOM    CLABK  C2  1
IATOM    CLABK  C3  2
IATOM    CLABK  C4  3
IATOM    CLABK  C5  4
IATOM    CLABK  C6  5
IATOM    CLABK  C7  6
IATOM    CLABK  C8  7
IATOM    CLABK  C9  8
IATOM    CLABK  C10 9
IATOM    CLABK  C11 10
IATOM    CLABK  C12 11
IATOM    CLABK  C13 12
IATOM    CLABK  C14 13
IATOM    CLABK  C15 14
IATOM    CLABK  C16 15
IATOM    CLABK  C17 16
IATOM    CLABK  C18 17
IATOM    CLABK  C19 18
IATOM    CLABK  C20 19
IATOM    CLA01 MG   0
IATOM    CLA01  CHA 1
IATOM    CLA01  CHB 2
IATOM    CLA01  CHC 3
IATOM    CLA01  CHD 4
IATOM    CLA01  HHB 5
IATOM    CLA01  HHC 6
IATOM    CLA01  HHD 7
IATOM    CLA01  N A 8
IATOM    CLA01  C1A 9
IATOM    CLA01  C2A 10
IATOM    CLA01  C3A 11
IATOM    CLA01  C4A 12
IATOM    CLA01  CMA 13
IATOM    CLA01  CAA 14
IATOM    CLA01  CBA 15
IATOM    CLA01  CGA 16
IATOM    CLA01  O1A 17
IATOM    CLA01  O2A 18
IATOM    CLA01 1HMA 19
IATOM    CLA01 2HMA 20
IATOM    CLA01 3HMA 21
IATOM    CLA01  H2A 22
IATOM    CLA01  H3A 23
IATOM    CLA01 1HAA 24
IATOM    CLA01 2HAA 25
IATOM    CLA01 1HBA 26
IATOM    CLA01 2HBA 27
IATOM    CLA01  N B 28
IATOM    CLA01  C1B 29
IATOM    CLA01  C2B 30
IATOM    CLA01  C3B 31
IATOM    CLA01  C4B 32
IATOM    CLA01  CMB 33
IATOM    CLA01  CAB 34
IATOM    CLA01  CBB 35
IATOM    CLA01  OBB 36
IATOM    CLA01 1HMB 37
IATOM    CLA01 2HMB 38
IATOM    CLA01 3HMB 39
IATOM    CLA01 1HBB 40
IATOM    CLA01 2HBB 41
IATOM    CLA01 3HBB 42
IATOM    CLA01  N C 43
IATOM    CLA01  C1C 44
IATOM    CLA01  C2C 45
IATOM    CLA01  C3C 46
IATOM    CLA01  C4C 47
IATOM    CLA01  CMC 48
IATOM    CLA01  CAC 49
IATOM    CLA01  CBC 50
IATOM    CLA01 1HMC 51
IATOM    CLA01 2HMC 52
IATOM    CLA01 3HMC 53
IATOM    CLA01  HAC 54
IATOM    CLA01  H2C 55
IATOM    CLA01 1HBC 56
IATOM    CLA01 2HBC 57
IATOM    CLA01 3HBC 58
IATOM    CLA01  N D 59
IATOM    CLA01  C1D 60
IATOM    CLA01  C2D 61
IATOM    CLA01  C3D 62
IATOM    CLA01  C4D 63
IATOM    CLA01  CMD 64
IATOM    CLA01  CAD 65
IATOM    CLA01  OBD 66
IATOM    CLA01  CBD 67
IATOM    CLA01  CGD 68
IATOM    CLA01  O1D 69
IATOM    CLA01  O2D 70
IATOM    CLA01  CED 71
IATOM    CLA01 1HMD 72
IATOM    CLA01 2HMD 73
IATOM    CLA01 3HMD 74
IATOM    CLA01  HBD 75
IATOM    CLA01 1HED 76
IATOM    CLA01 2HED 77
IATOM    CLA01 3HED 78
IATOM    CLA-1 MG   0
IATOM    CLA-1  CHA 1
IATOM    CLA-1  CHB 2
IATOM    CLA-1  CHC 3
IATOM    CLA-1  CHD 4
IATOM    CLA-1  HHB 5
IATOM    CLA-1  HHC 6
IATOM    CLA-1  HHD 7
IATOM    CLA-1  N A 8
IATOM    CLA-1  C1A 9
IATOM    CLA-1  C2A 10
IATOM    CLA-1  C3A 11
IATOM    CLA-1  C4A 12
IATOM    CLA-1  CMA 13
IATOM    CLA-1  CAA 14
IATOM    CLA-1  CBA 15
IATOM    CLA-1  CGA 16
IATOM    CLA-1  O1A 17
IATOM    CLA-1  O2A 18
IATOM    CLA-1 1HMA 19
IATOM    CLA-1 2HMA 20
IATOM    CLA-1 3HMA 21
IATOM    CLA-1  H2A 22
IATOM    CLA-1  H3A 23
IATOM    CLA-1 1HAA 24
IATOM    CLA-1 2HAA 25
IATOM    CLA-1 1HBA 26
IATOM    CLA-1 2HBA 27
IATOM    CLA-1  N B 28
IATOM    CLA-1  C1B 29
IATOM    CLA-1  C2B 30
IATOM    CLA-1  C3B 31
IATOM    CLA-1  C4B 32
IATOM    CLA-1  CMB 33
IATOM    CLA-1  CAB 34
IATOM    CLA-1  CBB 35
IATOM    CLA-1  OBB 36
IATOM    CLA-1 1HMB 37
IATOM    CLA-1 2HMB 38
IATOM    CLA-1 3HMB 39
IATOM    CLA-1 1HBB 40
IATOM    CLA-1 2HBB 41
IATOM    CLA-1 3HBB 42
IATOM    CLA-1  N C 43
IATOM    CLA-1  C1C 44
IATOM    CLA-1  C2C 45
IATOM    CLA-1  C3C 46
IATOM    CLA-1  C4C 47
IATOM    CLA-1  CMC 48
IATOM    CLA-1  CAC 49
IATOM    CLA-1  CBC 50
IATOM    CLA-1 1HMC 51
IATOM    CLA-1 2HMC 52
IATOM    CLA-1 3HMC 53
IATOM    CLA-1  HAC 54
IATOM    CLA-1  H2C 55
IATOM    CLA-1 1HBC 56
IATOM    CLA-1 2HBC 57
IATOM    CLA-1 3HBC 58
IATOM    CLA-1  N D 59
IATOM    CLA-1  C1D 60
IATOM    CLA-1  C2D 61
IATOM    CLA-1  C3D 62
IATOM    CLA-1  C4D 63
IATOM    CLA-1  CMD 64
IATOM    CLA-1  CAD 65
IATOM    CLA-1  OBD 66
IATOM    CLA-1  CBD 67
IATOM    CLA-1  CGD 68
IATOM    CLA-1  O1D 69
IATOM    CLA-1  O2D 70
IATOM    CLA-1  CED 71
IATOM    CLA-1 1HMD 72
IATOM    CLA-1 2HMD 73
IATOM    CLA-1 3HMD 74
IATOM    CLA-1  HBD 75
IATOM    CLA-1 1HED 76
IATOM    CLA-1 2HED 77
IATOM    CLA-1 3HED 78

ATOMNAME CLABK    0  C1 
ATOMNAME CLABK    1  C2 
ATOMNAME CLABK    2  C3 
ATOMNAME CLABK    3  C4 
ATOMNAME CLABK    4  C5 
ATOMNAME CLA01    0 MG  
ATOMNAME CLA01    1  CHA
ATOMNAME CLA01    2  CHB
ATOMNAME CLA01    3  CHC
ATOMNAME CLA01    4  CHD
ATOMNAME CLA01    5  HHB
ATOMNAME CLA01    6  HHC
ATOMNAME CLA01    7  HHD
ATOMNAME CLA01    8  N A
ATOMNAME CLA01    9  C1A
ATOMNAME CLA01   10  C2A
ATOMNAME CLA01   11  C3A
ATOMNAME CLA01   12  C4A
ATOMNAME CLA01   13  CMA
ATOMNAME CLA01   14  CAA
ATOMNAME CLA01   15  CBA
ATOMNAME CLA01   16  CGA
ATOMNAME CLA01   17  O1A
ATOMNAME CLA01   18  O2A
ATOMNAME CLA01   19 1HMA
ATOMNAME CLA01   20 2HMA
ATOMNAME CLA01   21 3HMA
ATOMNAME CLA01   22  H2A
ATOMNAME CLA01   23  H3A
ATOMNAME CLA01   24 1HAA
ATOMNAME CLA01   25 2HAA
ATOMNAME CLA01   26 1HBA
ATOMNAME CLA01   27 2HBA
ATOMNAME CLA01   28  N B
ATOMNAME CLA01   29  C1B
ATOMNAME CLA01   30  C2B
ATOMNAME CLA01   31  C3B
ATOMNAME CLA01   32  C4B
ATOMNAME CLA01   33  CMB
ATOMNAME CLA01   34  CAB
ATOMNAME CLA01   35  CBB
ATOMNAME CLA01   36  OBB
ATOMNAME CLA01   37 1HMB
ATOMNAME CLA01   38 2HMB
ATOMNAME CLA01   39 3HMB
ATOMNAME CLA01   40 1HBB
ATOMNAME CLA01   41 2HBB
ATOMNAME CLA01   42 3HBB
ATOMNAME CLA01   43  N C
ATOMNAME CLA01   44  C1C
ATOMNAME CLA01   45  C2C
ATOMNAME CLA01   46  C3C
ATOMNAME CLA01   47  C4C
ATOMNAME CLA01   48  CMC
ATOMNAME CLA01   49  CAC
ATOMNAME CLA01   50  CBC
ATOMNAME CLA01   51 1HMC
ATOMNAME CLA01   52 2HMC
ATOMNAME CLA01   53 3HMC
ATOMNAME CLA01   54  HAC
ATOMNAME CLA01   55  H2C
ATOMNAME CLA01   56 1HBC
ATOMNAME CLA01   57 2HBC
ATOMNAME CLA01   58 3HBC
ATOMNAME CLA01   59  N D
ATOMNAME CLA01   60  C1D
ATOMNAME CLA01   61  C2D
ATOMNAME CLA01   62  C3D
ATOMNAME CLA01   63  C4D
ATOMNAME CLA01   64  CMD
ATOMNAME CLA01   65  CAD
ATOMNAME CLA01   66  OBD
ATOMNAME CLA01   67  CBD
ATOMNAME CLA01   68  CGD
ATOMNAME CLA01   69  O1D
ATOMNAME CLA01   70  O2D
ATOMNAME CLA01   71  CED
ATOMNAME CLA01   72 1HMD
ATOMNAME CLA01   73 2HMD
ATOMNAME CLA01   74 3HMD
ATOMNAME CLA01   75  HBD
ATOMNAME CLA01   76 1HED
ATOMNAME CLA01   77 2HED
ATOMNAME CLA01   78 3HED
ATOMNAME CLA-1    0 MG  
ATOMNAME CLA-1    1  CHA
ATOMNAME CLA-1    2  CHB
ATOMNAME CLA-1    3  CHC
ATOMNAME CLA-1    4  CHD
ATOMNAME CLA-1    5  HHB
ATOMNAME CLA-1    6  HHC
ATOMNAME CLA-1    7  HHD
ATOMNAME CLA-1    8  N A
ATOMNAME CLA-1    9  C1A
ATOMNAME CLA-1   10  C2A
ATOMNAME CLA-1   11  C3A
ATOMNAME CLA-1   12  C4A
ATOMNAME CLA-1   13  CMA
ATOMNAME CLA-1   14  CAA
ATOMNAME CLA-1   15  CBA
ATOMNAME CLA-1   16  CGA
ATOMNAME CLA-1   17  O1A
ATOMNAME CLA-1   18  O2A
ATOMNAME CLA-1   19 1HMA
ATOMNAME CLA-1   20 2HMA
ATOMNAME CLA-1   21 3HMA
ATOMNAME CLA-1   22  H2A
ATOMNAME CLA-1   23  H3A
ATOMNAME CLA-1   24 1HAA
ATOMNAME CLA-1   25 2HAA
ATOMNAME CLA-1   26 1HBA
ATOMNAME CLA-1   27 2HBA
ATOMNAME CLA-1   28  N B
ATOMNAME CLA-1   29  C1B
ATOMNAME CLA-1   30  C2B
ATOMNAME CLA-1   31  C3B
ATOMNAME CLA-1   32  C4B
ATOMNAME CLA-1   33  CMB
ATOMNAME CLA-1   34  CAB
ATOMNAME CLA-1   35  CBB
ATOMNAME CLA-1   36  OBB
ATOMNAME CLA-1   37 1HMB
ATOMNAME CLA-1   38 2HMB
ATOMNAME CLA-1   39 3HMB
ATOMNAME CLA-1   40 1HBB
ATOMNAME CLA-1   41 2HBB
ATOMNAME CLA-1   42 3HBB
ATOMNAME CLA-1   43  N C
ATOMNAME CLA-1   44  C1C
ATOMNAME CLA-1   45  C2C
ATOMNAME CLA-1   46  C3C
ATOMNAME CLA-1   47  C4C
ATOMNAME CLA-1   48  CMC
ATOMNAME CLA-1   49  CAC
ATOMNAME CLA-1   50  CBC
ATOMNAME CLA-1   51 1HMC
ATOMNAME CLA-1   52 2HMC
ATOMNAME CLA-1   53 3HMC
ATOMNAME CLA-1   54  HAC
ATOMNAME CLA-1   55  H2C
ATOMNAME CLA-1   56 1HBC
ATOMNAME CLA-1   57 2HBC
ATOMNAME CLA-1   58 3HBC
ATOMNAME CLA-1   59  N D
ATOMNAME CLA-1   60  C1D
ATOMNAME CLA-1   61  C2D
ATOMNAME CLA-1   62  C3D
ATOMNAME CLA-1   63  C4D
ATOMNAME CLA-1   64  CMD
ATOMNAME CLA-1   65  CAD
ATOMNAME CLA-1   66  OBD
ATOMNAME CLA-1   67  CBD
ATOMNAME CLA-1   68  CGD
ATOMNAME CLA-1   69  O1D
ATOMNAME CLA-1   70  O2D
ATOMNAME CLA-1   71  CED
ATOMNAME CLA-1   72 1HMD
ATOMNAME CLA-1   73 2HMD
ATOMNAME CLA-1   74 3HMD
ATOMNAME CLA-1   75  HBD
ATOMNAME CLA-1   76 1HED
ATOMNAME CLA-1   77 2HED
ATOMNAME CLA-1   78 3HED

#Parameter file for BCHL
#zhenyu zhu 12/15/03

#1.Basic Conformer Informatsp3: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   CLA01      0
PROTON   CLA-1      -1
PKA      CLA01      0.0
PKA      CLA-1      40.0
ELECTRON CLA01      0
ELECTRON CLA-1      0
EM       CLA01      0.0
EM       CLA-1      0.0
RXN      CLA01     -8.58
RXN      CLA-1     -14.79

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  CLABK  C1  sp2       0     O2A 0     C2 
CONNECT  CLABK  C2  sp2       0     C1  0     C3 
CONNECT  CLABK  C3  sp3       0     C2  0     C4  0     C5 
CONNECT  CLABK  C4  s         0     C3 
CONNECT  CLABK  C5  s         0     C3 

#CLA01----------------------------------------------------------------
CONNECT  CLA01 MG   ion       0     N A 0     N B 0     N C 0     N D
CONNECT  CLA01  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  CLA01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  CLA01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  CLA01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  CLA01  HHB s         0     CHB
CONNECT  CLA01  HHC s         0     CHC
CONNECT  CLA01  HHD s         0     CHD

#Group N A
CONNECT  CLA01  N A sp2       0    MG   0     C1A 0     C4A
CONNECT  CLA01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  CLA01  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  CLA01  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  CLA01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  CLA01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  CLA01  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  CLA01  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  CLA01  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  CLA01  O1A s         0     CGA 
CONNECT  CLA01  O2A sp3       0     CGA 0     C1 

CONNECT  CLA01 1HMA s         0     CMA
CONNECT  CLA01 2HMA s         0     CMA
CONNECT  CLA01 3HMA s         0     CMA
CONNECT  CLA01  H2A s         0     C2A
CONNECT  CLA01  H3A s         0     C3A
CONNECT  CLA01 1HAA s         0     CAA
CONNECT  CLA01 2HAA s         0     CAA
CONNECT  CLA01 1HBA s         0     CBA
CONNECT  CLA01 2HBA s         0     CBA

#Group N B
CONNECT  CLA01  N B sp2       0    MG   0     C1B 0     C4B
CONNECT  CLA01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  CLA01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  CLA01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  CLA01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  CLA01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  CLA01  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  CLA01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  CLA01  OBB s         0     CAB

CONNECT  CLA01 1HMB s         0     CMB
CONNECT  CLA01 2HMB s         0     CMB
CONNECT  CLA01 3HMB s         0     CMB
CONNECT  CLA01 1HBB s         0     CBB
CONNECT  CLA01 2HBB s         0     CBB
CONNECT  CLA01 3HBB s         0     CBB

#Group N C
CONNECT  CLA01  N C sp2       0    MG   0     C1C 0     C4C
CONNECT  CLA01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  CLA01  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  CLA01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  CLA01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  CLA01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  CLA01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  CLA01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  CLA01 1HMC s         0     CMC
CONNECT  CLA01 2HMC s         0     CMC
CONNECT  CLA01 3HMC s         0     CMC
CONNECT  CLA01  HAC s         0     CAC
CONNECT  CLA01  H2C s         0     C2C
CONNECT  CLA01 1HBC s         0     CBC
CONNECT  CLA01 2HBC s         0     CBC
CONNECT  CLA01 3HBC s         0     CBC

#Group N D
CONNECT  CLA01  N D sp2       0    MG   0     C1D 0     C4D
CONNECT  CLA01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  CLA01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  CLA01  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  CLA01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  CLA01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  CLA01  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  CLA01  OBD s         0     CAD 
CONNECT  CLA01  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  CLA01  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  CLA01  O1D s         0     CGD 
CONNECT  CLA01  O2D sp2       0     CGD 0     CED
CONNECT  CLA01  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  CLA01 1HMD s         0     CMD
CONNECT  CLA01 2HMD s         0     CMD
CONNECT  CLA01 3HMD s         0     CMD
CONNECT  CLA01  HBD s         0     CBD
CONNECT  CLA01 1HED s         0     CED
CONNECT  CLA01 2HED s         0     CED
CONNECT  CLA01 3HED s         0     CED


#CLA-1 ---------------------------------------------------------------
CONNECT  CLA-1 MG   ion       0     N A 0     N B 0     N C 0     N D
CONNECT  CLA-1  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  CLA-1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  CLA-1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  CLA-1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  CLA-1  HHB s         0     CHB
CONNECT  CLA-1  HHC s         0     CHC
CONNECT  CLA-1  HHD s         0     CHD

#Group N A
CONNECT  CLA-1  N A sp2       0    MG   0     C1A 0     C4A
CONNECT  CLA-1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  CLA-1  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  CLA-1  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  CLA-1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  CLA-1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  CLA-1  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  CLA-1  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  CLA-1  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  CLA-1  O1A s         0     CGA 
CONNECT  CLA-1  O2A sp3       0     CGA 0     C1 

CONNECT  CLA-1 1HMA s         0     CMA
CONNECT  CLA-1 2HMA s         0     CMA
CONNECT  CLA-1 3HMA s         0     CMA
CONNECT  CLA-1  H2A s         0     C2A
CONNECT  CLA-1  H3A s         0     C3A
CONNECT  CLA-1 1HAA s         0     CAA
CONNECT  CLA-1 2HAA s         0     CAA
CONNECT  CLA-1 1HBA s         0     CBA
CONNECT  CLA-1 2HBA s         0     CBA

#Group N B
CONNECT  CLA-1  N B sp2       0    MG   0     C1B 0     C4B
CONNECT  CLA-1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  CLA-1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  CLA-1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  CLA-1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  CLA-1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  CLA-1  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  CLA-1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  CLA-1  OBB s         0     CAB

CONNECT  CLA-1 1HMB s         0     CMB
CONNECT  CLA-1 2HMB s         0     CMB
CONNECT  CLA-1 3HMB s         0     CMB
CONNECT  CLA-1 1HBB s         0     CBB
CONNECT  CLA-1 2HBB s         0     CBB
CONNECT  CLA-1 3HBB s         0     CBB

#Group N C
CONNECT  CLA-1  N C sp2       0    MG   0     C1C 0     C4C
CONNECT  CLA-1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  CLA-1  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  CLA-1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  CLA-1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  CLA-1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  CLA-1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  CLA-1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  CLA-1 1HMC s         0     CMC
CONNECT  CLA-1 2HMC s         0     CMC
CONNECT  CLA-1 3HMC s         0     CMC
CONNECT  CLA-1  HAC s         0     CAC
CONNECT  CLA-1  H2C s         0     C2C
CONNECT  CLA-1 1HBC s         0     CBC
CONNECT  CLA-1 2HBC s         0     CBC
CONNECT  CLA-1 3HBC s         0     CBC

#Group N D
CONNECT  CLA-1  N D sp2       0    MG   0     C1D 0     C4D
CONNECT  CLA-1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  CLA-1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  CLA-1  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  CLA-1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  CLA-1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  CLA-1  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  CLA-1  OBD s         0     CAD 
CONNECT  CLA-1  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  CLA-1  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  CLA-1  O1D s         0     CGD 
CONNECT  CLA-1  O2D sp2       0     CGD 0     CED
CONNECT  CLA-1  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  CLA-1 1HMD s         0     CMD
CONNECT  CLA-1 2HMD s         0     CMD
CONNECT  CLA-1 3HMD s         0     CMD
CONNECT  CLA-1  HBD s         0     CBD
CONNECT  CLA-1 1HED s         0     CED
CONNECT  CLA-1 2HED s         0     CED
CONNECT  CLA-1 3HED s         0     CED


#3.Atom Parameters: Partial Charges and Radii
#23456789A123456789B123456789C
RADIUS   CLA   MG   1.45
RADIUS   CLA    N A 1.50
RADIUS   CLA    N B 1.50
RADIUS   CLA    N C 1.50
RADIUS   CLA    N D 1.50

RADIUS   CLA    C1  1.80
RADIUS   CLA    C2  1.80
RADIUS   CLA    C3  1.80 
RADIUS   CLA    C4  1.80
RADIUS   CLA    C5  1.80
RADIUS   CLA    CHA 1.80
RADIUS   CLA    CHB 1.80
RADIUS   CLA    CHC 1.80
RADIUS   CLA    CHD 1.80
RADIUS   CLA    C1A 1.80
RADIUS   CLA    C2A 1.80
RADIUS   CLA    C3A 1.80
RADIUS   CLA    C4A 1.80
RADIUS   CLA    CMA 1.80
RADIUS   CLA    CAA 1.80
RADIUS   CLA    CBA 1.80
RADIUS   CLA    CGA 1.80
RADIUS   CLA    C1B 1.80
RADIUS   CLA    C2B 1.80
RADIUS   CLA    C3B 1.80
RADIUS   CLA    C4B 1.80
RADIUS   CLA    CMB 1.80
RADIUS   CLA    CAB 1.80
RADIUS   CLA    CBB 1.80
RADIUS   CLA    C1C 1.80
RADIUS   CLA    C2C 1.80
RADIUS   CLA    C3C 1.80
RADIUS   CLA    C4C 1.80
RADIUS   CLA    CMC 1.80
RADIUS   CLA    CAC 1.80
RADIUS   CLA    CBC 1.80
RADIUS   CLA    C1D 1.80
RADIUS   CLA    C2D 1.80
RADIUS   CLA    C3D 1.80
RADIUS   CLA    C4D 1.80
RADIUS   CLA    CMD 1.80
RADIUS   CLA    CAD 1.80
RADIUS   CLA    CBD 1.80
RADIUS   CLA    CGD 1.80
RADIUS   CLA    CED 1.80

RADIUS   CLA    O1A 1.60
RADIUS   CLA    O2A 1.60
RADIUS   CLA    OBB 1.60
RADIUS   CLA    OBD 1.60
RADIUS   CLA    O1D 1.60
RADIUS   CLA    O2D 1.60

RADIUS   CLA    HHB 1.20
RADIUS   CLA    HHC 1.20
RADIUS   CLA    HHD 1.20
RADIUS   CLA   1HMA 1.20
RADIUS   CLA   2HMA 1.20
RADIUS   CLA   3HMA 1.20
RADIUS   CLA    H2A 1.20
RADIUS   CLA    H3A 1.20
RADIUS   CLA   1HAA 1.20
RADIUS   CLA   2HAA 1.20
RADIUS   CLA   1HBA 1.20
RADIUS   CLA   2HBA 1.20
RADIUS   CLA   1HMB 1.20
RADIUS   CLA   2HMB 1.20
RADIUS   CLA   3HMB 1.20
RADIUS   CLA   1HBB 1.20
RADIUS   CLA   2HBB 1.20
RADIUS   CLA   3HBB 1.20
RADIUS   CLA   1HMC 1.20
RADIUS   CLA   2HMC 1.20
RADIUS   CLA   3HMC 1.20
RADIUS   CLA    HAC 1.20
RADIUS   CLA    H2C 1.20
RADIUS   CLA   1HBC 1.20
RADIUS   CLA   2HBC 1.20
RADIUS   CLA   3HBC 1.20
RADIUS   CLA   1HMD 1.20
RADIUS   CLA   2HMD 1.20
RADIUS   CLA   3HMD 1.20
RADIUS   CLA    HBD 1.20
RADIUS   CLA   1HED 1.20
RADIUS   CLA   2HED 1.20
RADIUS   CLA   3HED 1.20

#23456789A123456789B123456789C
#Backbone------------------
CHARGE   CLABK  C1    0.000
CHARGE   CLABK  C2    0.000
CHARGE   CLABK  C3    0.000 
CHARGE   CLABK  C4    0.000
CHARGE   CLABK  C5    0.000
#CLA01----------------------
CHARGE   CLA01 2HBC   0.000
CHARGE   CLA01  CHB  -0.016
CHARGE   CLA01  HHB   0.000
CHARGE   CLA01  C1B  -0.008
CHARGE   CLA01  C2B  -0.041
CHARGE   CLA01  CMB  -0.291
CHARGE   CLA01 1HMB   0.097
CHARGE   CLA01 2HMB   0.097
CHARGE   CLA01 3HMB   0.097
CHARGE   CLA01  C3B  -0.044
CHARGE   CLA01  CAB   0.220
CHARGE   CLA01  CBB  -0.291
CHARGE   CLA01 1HBB   0.097
CHARGE   CLA01 2HBB   0.097
CHARGE   CLA01 3HBB   0.097
CHARGE   CLA01  OBB  -0.287
CHARGE   CLA01  C4B  -0.019
CHARGE   CLA01  N B  -0.208
CHARGE   CLA01  CHC   0.017
CHARGE   CLA01  HHC   0.000
CHARGE   CLA01  C1C  -0.024
CHARGE   CLA01  C2C  -0.097
CHARGE   CLA01  H2C   0.097
CHARGE   CLA01  CMC  -0.291
CHARGE   CLA01 1HMC   0.097
CHARGE   CLA01 2HMC   0.097
CHARGE   CLA01 3HMC   0.097
CHARGE   CLA01  C3C   0.000
CHARGE   CLA01  CAC  -0.097
CHARGE   CLA01  HAC   0.097
CHARGE   CLA01  CBC  -0.291
CHARGE   CLA01 1HBC   0.097
CHARGE   CLA01 2HBC   0.097
CHARGE   CLA01 3HBC   0.097
CHARGE   CLA01  C4C  -0.023
CHARGE   CLA01  N C  -0.054
CHARGE   CLA01  CHD   0.010
CHARGE   CLA01  HHD   0.000
CHARGE   CLA01  C1D  -0.008
CHARGE   CLA01  C2D  -0.009
CHARGE   CLA01  CMD  -0.291
CHARGE   CLA01 1HMD   0.097
CHARGE   CLA01 2HMD   0.097
CHARGE   CLA01 3HMD   0.097
CHARGE   CLA01  C3D  -0.047
CHARGE   CLA01  CAD   0.213
CHARGE   CLA01  OBD  -0.269
CHARGE   CLA01  CBD  -0.097
CHARGE   CLA01  HBD   0.097
CHARGE   CLA01  CGD   0.700
CHARGE   CLA01  O1D  -0.350
CHARGE   CLA01  O2D  -0.350
CHARGE   CLA01  CED  -0.291
CHARGE   CLA01 1HED   0.097
CHARGE   CLA01 2HED   0.097
CHARGE   CLA01 3HED   0.097
CHARGE   CLA01  C4D   0.007
CHARGE   CLA01  N D  -0.224
CHARGE   CLA01  CHA  -0.072
CHARGE   CLA01  C1A   0.008
CHARGE   CLA01  C2A  -0.097
CHARGE   CLA01  H2A   0.097
CHARGE   CLA01  CAA  -0.194
CHARGE   CLA01 1HAA   0.097
CHARGE   CLA01 2HAA   0.097
CHARGE   CLA01  CBA  -0.194
CHARGE   CLA01 1HBA   0.097
CHARGE   CLA01 2HBA   0.097
CHARGE   CLA01  CGA   0.700
CHARGE   CLA01  O1A  -0.350
CHARGE   CLA01  O2A  -0.350
CHARGE   CLA01  C3A  -0.097
CHARGE   CLA01  H3A   0.097
CHARGE   CLA01  CMA  -0.291
CHARGE   CLA01 1HMA   0.097
CHARGE   CLA01 2HMA   0.097
CHARGE   CLA01 3HMA   0.097
CHARGE   CLA01  C4A  -0.022
CHARGE   CLA01  N A  -0.101
CHARGE   CLA01 MG     1.001
#CLA-1---------------------
CHARGE   CLA-1  CHB  -0.070
CHARGE   CLA-1  HHB   0.000
CHARGE   CLA-1  C1B  -0.049
CHARGE   CLA-1  C2B  -0.093
CHARGE   CLA-1  CMB  -0.291
CHARGE   CLA-1 1HMB   0.097
CHARGE   CLA-1 2HMB   0.097
CHARGE   CLA-1 3HMB   0.097
CHARGE   CLA-1  C3B  -0.090
CHARGE   CLA-1  CAB   0.201
CHARGE   CLA-1  CBB  -0.291
CHARGE   CLA-1 1HBB   0.097
CHARGE   CLA-1 2HBB   0.097
CHARGE   CLA-1 3HBB   0.097
CHARGE   CLA-1  OBB  -0.314
CHARGE   CLA-1  C4B  -0.051
CHARGE   CLA-1  N B  -0.209
CHARGE   CLA-1  CHC  -0.063
CHARGE   CLA-1  HHC   0.000
CHARGE   CLA-1  C1C  -0.037
CHARGE   CLA-1  C2C  -0.097
CHARGE   CLA-1  H2C   0.097
CHARGE   CLA-1  CMC  -0.291
CHARGE   CLA-1 1HMC   0.097
CHARGE   CLA-1 2HMC   0.097
CHARGE   CLA-1 3HMC   0.097
CHARGE   CLA-1  C3C   0.000
CHARGE   CLA-1  CAC  -0.097
CHARGE   CLA-1  HAC   0.097
CHARGE   CLA-1  CBC  -0.291
CHARGE   CLA-1 1HBC   0.097
CHARGE   CLA-1 2HBC   0.097
CHARGE   CLA-1 3HBC   0.097
CHARGE   CLA-1  C4C  -0.064
CHARGE   CLA-1  N C  -0.126
CHARGE   CLA-1  CHD  -0.068
CHARGE   CLA-1  HHD   0.000
CHARGE   CLA-1  C1D  -0.056
CHARGE   CLA-1  C2D  -0.072
CHARGE   CLA-1  CMD  -0.291
CHARGE   CLA-1 1HMD   0.097
CHARGE   CLA-1 2HMD   0.097
CHARGE   CLA-1 3HMD   0.097
CHARGE   CLA-1  C3D  -0.094
CHARGE   CLA-1  CAD   0.206
CHARGE   CLA-1  OBD  -0.284
CHARGE   CLA-1  CBD  -0.097
CHARGE   CLA-1  HBD   0.097
CHARGE   CLA-1  CGD   0.700
CHARGE   CLA-1  O1D  -0.350
CHARGE   CLA-1  O2D  -0.350
CHARGE   CLA-1  CED  -0.291
CHARGE   CLA-1 1HED   0.097
CHARGE   CLA-1 2HED   0.097
CHARGE   CLA-1 3HED   0.097
CHARGE   CLA-1  C4D  -0.048
CHARGE   CLA-1  N D  -0.234
CHARGE   CLA-1  CHA  -0.137
CHARGE   CLA-1  C1A  -0.004
CHARGE   CLA-1  C2A  -0.097
CHARGE   CLA-1  H2A   0.097
CHARGE   CLA-1  CAA  -0.194
CHARGE   CLA-1 1HAA   0.097
CHARGE   CLA-1 2HAA   0.097
CHARGE   CLA-1  CBA  -0.194
CHARGE   CLA-1 1HBA   0.097
CHARGE   CLA-1 2HBA   0.097
CHARGE   CLA-1  CGA   0.700
CHARGE   CLA-1  O1A  -0.350
CHARGE   CLA-1  O2A  -0.350
CHARGE   CLA-1  C3A  -0.097
CHARGE   CLA-1  H3A   0.097
CHARGE   CLA-1  CMA  -0.291
CHARGE   CLA-1 1HMA   0.097
CHARGE   CLA-1 2HMA   0.097
CHARGE   CLA-1 3HMA   0.097
CHARGE   CLA-1  C4A  -0.042
CHARGE   CLA-1  N A  -0.202
CHARGE   CLA-1 MG     1.000

#4.Rotomer
#23456789A123456789B123456789CEND

TORSION  CLA01 1HMA  CMA  C3A  C2A  f        0.0         3      0.00
TORSION  CLA01 1HMB  CMB  C2B  C1B  f        0.0         3      0.00
TORSION  CLA01 1HBB  CBB  CAB  C3B  f        0.0         3      0.00
TORSION  CLA01 1HMC  CMC  C2C  C1C  f        0.0         3      0.00
TORSION  CLA01 1HBC  CBC  CAC  C3C  f        0.0         3      0.00
TORSION  CLA01 1HMD  CMD  C2D  C1D  f        0.0         3      0.00
TORSION  CLA01 1HED  CED  O2D  CGD  f        0.0         3      0.00

TORSION  CLA-1 1HMA  CMA  C3A  C2A  f        0.0         3      0.00
TORSION  CLA-1 1HMB  CMB  C2B  C1B  f        0.0         3      0.00
TORSION  CLA-1 1HBB  CBB  CAB  C3B  f        0.0         3      0.00
TORSION  CLA-1 1HMC  CMC  C2C  C1C  f        0.0         3      0.00
TORSION  CLA-1 1HBC  CBC  CAC  C3C  f        0.0         3      0.00
TORSION  CLA-1 1HMD  CMD  C2D  C1D  f        0.0         3      0.00
TORSION  CLA-1 1HED  CED  O2D  CGD  f        0.0         3      0.00


